2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid

C12H25N3O3 — CID 16789059

IUPAC2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCCN(CC)CCNC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H25N3O3/c1-5-15(6-2)8-7-13-12(18)14-10(9(3)4)11(16)17/h9-10H,5-8H2,1-4H3,(H,16,17)(H2,13,14,18)
InChIKeyCVLXIODQCMPDPA-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.74
Rot. Bonds8

About 2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid

2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 16789059) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid
PubChem CID16789059
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCCN(CC)CCNC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H25N3O3/c1-5-15(6-2)8-7-13-12(18)14-10(9(3)4)11(16)17/h9-10H,5-8H2,1-4H3,(H,16,17)(H2,13,14,18)
InChIKeyCVLXIODQCMPDPA-UHFFFAOYSA-N
XLogP0.74
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[2-(diethylamino)ethylcarbamoylamino]propanoic acid
CID 61184562
(2R)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
CID 79009736
(2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid
CID 79010343
2-cyclopropyl-2-[2-(diethylamino)ethylcarbamoylamino]acetic acid
CID 62710692
(2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
CID 63316795
(2S)-2-(3-aminopropylcarbamoylamino)-3-methylbutanoic acid
CID 62275364
(2S)-4-[2-(diethylamino)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 114007114
(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid
CID 61404306
3-methyl-2-(2-propoxyethylcarbamoylamino)butanoic acid
CID 106450974
(2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 55097791
(2R)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 30071784
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 30071787

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid (CID 16789059) is 2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid is CCN(CC)CCNC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is CVLXIODQCMPDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-5-15(6-2)8-7-13-12(18)14-10(9(3)4)11(16)17/h9-10H,5-8H2,1-4H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid?
2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 259.35 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 16789059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).